ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate

C9H13BrO3 — CID 57338875

IUPACethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate
SMILESCCOC(=O)/C(CCC=O)=C(/C)Br
InChIInChI=1S/C9H13BrO3/c1-3-13-9(12)8(7(2)10)5-4-6-11/h6H,3-5H2,1-2H3/b8-7-
InChIKeyZOQISFMJOLXXRX-FPLPWBNLSA-N
MW249.10 g/mol
LogP2.20
Rot. Bonds5

About ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate

ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate (PubChem CID 57338875) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate
PubChem CID57338875
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Nameethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate
SMILESCCOC(=O)/C(CCC=O)=C(/C)Br
InChIInChI=1S/C9H13BrO3/c1-3-13-9(12)8(7(2)10)5-4-6-11/h6H,3-5H2,1-2H3/b8-7-
InChIKeyZOQISFMJOLXXRX-FPLPWBNLSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate?
The IUPAC name of ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate (CID 57338875) is ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate.
What is the SMILES notation for ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate?
The canonical SMILES for ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate is CCOC(=O)/C(CCC=O)=C(/C)Br.
What is the InChIKey of ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate?
The InChIKey is ZOQISFMJOLXXRX-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-3-13-9(12)8(7(2)10)5-4-6-11/h6H,3-5H2,1-2H3/b8-7-.
What are the key properties of ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate?
ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate has a molecular weight of 249.10 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate is sourced from PubChem (CID 57338875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).